[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid

C12H13N3O4S — CID 159334500

IUPAC[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid
SMILESC/N=N/c1c(CS(=O)(=O)O)cc2cccc(N)c2c1O
InChIInChI=1S/C12H13N3O4S/c1-14-15-11-8(6-20(17,18)19)5-7-3-2-4-9(13)10(7)12(11)16/h2-5,16H,6,13H2,1H3,(H,17,18,19)/b15-14+
InChIKeyUYTADNYSFNGSKL-CCEZHUSRSA-N
MW295.32 g/mol
LogP2.23
Rot. Bonds3

About [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid

[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid (PubChem CID 159334500) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid
PubChem CID159334500
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid
SMILESC/N=N/c1c(CS(=O)(=O)O)cc2cccc(N)c2c1O
InChIInChI=1S/C12H13N3O4S/c1-14-15-11-8(6-20(17,18)19)5-7-3-2-4-9(13)10(7)12(11)16/h2-5,16H,6,13H2,1H3,(H,17,18,19)/b15-14+
InChIKeyUYTADNYSFNGSKL-CCEZHUSRSA-N
XLogP2.23
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid
CID 136645025
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
CID 87855006
CID 87855006
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
3-[(8-amino-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 3023880
8-amino-3-methylnaphthalen-1-ol
CID 18710111
8-amino-3,6-dimethyl-2,7-bis(methyldiazenyl)naphthalen-1-ol;ethane;naphthalene
CID 136649512
ethane;naphthalene-1,8-diamine
CID 90905453
4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
CID 136621094
5-amino-4-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-2,7-disulfonic acid
CID 135985597
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
(8-aminonaphthalen-1-yl)methanol
CID 118807853

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid?
The IUPAC name of [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid (CID 159334500) is [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid.
What is the SMILES notation for [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid?
The canonical SMILES for [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid is C/N=N/c1c(CS(=O)(=O)O)cc2cccc(N)c2c1O.
What is the InChIKey of [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid?
The InChIKey is UYTADNYSFNGSKL-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-14-15-11-8(6-20(17,18)19)5-7-3-2-4-9(13)10(7)12(11)16/h2-5,16H,6,13H2,1H3,(H,17,18,19)/b15-14+.
What are the key properties of [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid?
[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid has a molecular weight of 295.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid is sourced from PubChem (CID 159334500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).